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PUBCHEM-ZINC02047548

 MMsINC code: MMs02865436
Type: Neutral
Formula: C4H10N2O2
SMILES:   OC(CCN)C(=O)N
InChI:   InChI=1/C4H10N2O2/c5-2-1-3(7)4(6)8/h3,7H,1-2,5H2,(H2,6,8)/t3-/m1/s1

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Potential Energy
Epot(MMFF94)=9.54191 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 118.136 g/mol  logS: 0.44031  SlogP: -1.8186  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.132144  Sterimol/B1: 2.52047  Sterimol/B2: 2.78702  Sterimol/B3: 3.29077
  Sterimol/B4: 3.9644  Sterimol/L: 9.70885 
 
 Surface and Volume Properties
  Accessible surface: 294.137  Positive charged surface: 217.836  Negative charged surface: 76.3009  Volume: 113.375
  Hydrophobic surface: 82.0855  Hydrophilic surface: 212.0515
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02865437
PUBCHEM-ZINC02047548